dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate

C25H21ClN2O8S — CID 98175040

IUPACdimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc(C(=O)OC)c1
InChIInChI=1S/C25H21ClN2O8S/c1-35-24(31)14-8-15(25(32)36-2)10-16(9-14)27-37(33,34)17-5-6-18(26)19(11-17)28-22(29)20-12-3-4-13(7-12)21(20)23(28)30/h3-6,8-13,20-21,27H,7H2,1-2H3/t12-,13-,20+,21+/m0/s1
InChIKeySZBULODHCSDODM-SPDQCEQOSA-N
MW544.97 g/mol
LogP3.03
Rot. Bonds6

About dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 98175040) has the molecular formula C25H21ClN2O8S and a molecular weight of 544.97 g/mol. Its IUPAC name is dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID98175040
Molecular FormulaC25H21ClN2O8S
Molecular Weight544.97 g/mol
Exact Mass544.07
IUPAC Namedimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc(C(=O)OC)c1
InChIInChI=1S/C25H21ClN2O8S/c1-35-24(31)14-8-15(25(32)36-2)10-16(9-14)27-37(33,34)17-5-6-18(26)19(11-17)28-22(29)20-12-3-4-13(7-12)21(20)23(28)30/h3-6,8-13,20-21,27H,7H2,1-2H3/t12-,13-,20+,21+/m0/s1
InChIKeySZBULODHCSDODM-SPDQCEQOSA-N
XLogP3.03
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.97
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate (CID 98175040) is dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is SZBULODHCSDODM-SPDQCEQOSA-N. The full InChI is InChI=1S/C25H21ClN2O8S/c1-35-24(31)14-8-15(25(32)36-2)10-16(9-14)27-37(33,34)17-5-6-18(26)19(11-17)28-22(29)20-12-3-4-13(7-12)21(20)23(28)30/h3-6,8-13,20-21,27H,7H2,1-2H3/t12-,13-,20+,21+/m0/s1.
What are the key properties of dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 544.97 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 98175040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).